CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15802_p0_t0 (5187)

Formula C₁₁H₁₀N₂O₂

MW 202.21

InChIKey HXAJMKJPBQFASJ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 2.2524

PSA 79.11

MR 57.6759

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.0725

PM7_Total_Energy_ev -2448.50577

PM7_Electronic_Energy_ev -13969.04763

PM7_Dipole_Debye 2.98567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.043

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 224.17

PM7_COSMO_Volue_cubic_ang 233.34

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.043

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.306940693430657

OPENEYE_Name (~{Z})-2-amino-3-(1~{H}-indol-3-yl)prop-2-enoic acid

SMILES c1ccc2c(c1)c(c[nH]2)C=C(C(=O)O)N

Canonical_SMILES OC(=O)/C(=C/c1c[nH]c2c1cccc2)/N

InChI 1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-

AuxInfo 1/1/N:1,2,3,4,9,5,7,6,10,8,11,13,12,14,15/E:(14,15)/F:1,2,3,4,9,5,7,6,10,8,11,13,12,15,14/rA:25nCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;w9;s10;s5s8;s10;d11;s11;s1;s2;s3;s4;s5;s9;s12;s13;s13;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;2.6938,1.3169,0;4.6501,-.7284,0;5.268,-2.6306,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;5.1391,-.8324,0;4.4956,-.2529,0;3.7752,-3.6413,0;

Duplicates ChEBI15802_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t0.sdf

Formula	C₁₁H₁₀N₂O₂
MW	202.21
InChIKey	HXAJMKJPBQFASJ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	2.2524
PSA	79.11
MR	57.6759
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.0725
PM7_Total_Energy_ev	-2448.50577
PM7_Electronic_Energy_ev	-13969.04763
PM7_Dipole_Debye	2.98567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.043
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	224.17
PM7_COSMO_Volue_cubic_ang	233.34
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.043
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.306940693430657
OPENEYE_Name	(~{Z})-2-amino-3-(1~{H}-indol-3-yl)prop-2-enoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C=C(C(=O)O)N
Canonical_SMILES	OC(=O)/C(=C/c1c[nH]c2c1cccc2)/N
InChI	1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-
AuxInfo	1/1/N:1,2,3,4,9,5,7,6,10,8,11,13,12,14,15/E:(14,15)/F:1,2,3,4,9,5,7,6,10,8,11,13,12,15,14/rA:25nCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;w9;s10;s5s8;s10;d11;s11;s1;s2;s3;s4;s5;s9;s12;s13;s13;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;2.6938,1.3169,0;4.6501,-.7284,0;5.268,-2.6306,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;5.1391,-.8324,0;4.4956,-.2529,0;3.7752,-3.6413,0;
Duplicates	ChEBI15802_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t0.sdf